title: Communication: Multiple-timestep ab initio molecular dynamics with electron correlation.
abstract: A time-reversible, multiple-timestep protocol is presented for ab initio molecular dynamics simulations using correlated, wavefunction-based underlying potentials. The method is motivated by the observation that electron correlation contributions to forces vary on a slower timescale than their Hartree-Fock counterparts. An efficient dynamics algorithm, involving short-timestep Hartree-Fock and long-timestep Moøller-Plesset perturbation theory, is presented and tested. Results indicate stable trajectories and relative speedups comparable to those seen in force field-based multiple-timestep schemes, with the highest efficiency improvement occurring for large systems.
authors.affiliation: Department of Chemistry, University of Utah, Salt Lake City, Utah 84112, USA. ryan.steele@utah.edu
authors.forename: Ryan P
authors.initials: RP
authors.lastname: Steele
mesh_terms: D004583:Electrons; D008958:Models, Molecular; D008962:Models, Theoretical; D056004:Molecular Dynamics Simulation